N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide

C10H14FN3O4S — CID 107302314

IUPACN-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14FN3O4S/c1-19(17,18)13-6-2-5-12-9-7-8(11)3-4-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3
InChIKeyKDCNHIHXUVPIJK-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.09
Rot. Bonds7

About N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide

N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide (PubChem CID 107302314) has the molecular formula C10H14FN3O4S and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
PubChem CID107302314
Molecular FormulaC10H14FN3O4S
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC NameN-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14FN3O4S/c1-19(17,18)13-6-2-5-12-9-7-8(11)3-4-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3
InChIKeyKDCNHIHXUVPIJK-UHFFFAOYSA-N
XLogP1.09
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-nitro-N-propylaniline
CID 50987928
N-[3-(2-amino-5-fluoroanilino)propyl]methanesulfonamide
CID 106333751
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
N-[1-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 63860412
N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide
CID 106337440
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
CID 107302311
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
CID 157281033
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
CID 107302309
5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 62376423
N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide (CID 107302314) is N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide?
The InChIKey is KDCNHIHXUVPIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O4S/c1-19(17,18)13-6-2-5-12-9-7-8(11)3-4-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3.
What are the key properties of N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide?
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide has a molecular weight of 291.30 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide is sourced from PubChem (CID 107302314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).